N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate

C33H35F3N6O5 — CID 118250056

About N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate

N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate (PubChem CID 118250056) has the molecular formula C33H35F3N6O5 and a molecular weight of 652.67 g/mol. Its IUPAC name is N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate
• PubChem CID: 118250056
• Molecular Formula: C33H35F3N6O5
• Molecular Weight: 652.67 g/mol
• Exact Mass: 652.26
• IUPAC Name: N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNC(N)=O)c3[nH]c(-c4ccc5ccccc5c4)c[nH+]3)c2c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C31H34N6O3.C2HF3O2/c1-19-24(25-16-23(40-2)12-13-26(25)35-19)17-29(38)36-27(9-5-6-14-33-31(32)39)30-34-18-28(37-30)22-11-10-20-7-3-4-8-21(20)15-22;3-2(4,5)1(6)7/h3-4,7-8,10-13,15-16,18,27,35H,5-6,9,14,17H2,1-2H3,(H,34,37)(H,36,38)(H3,32,33,39);(H,6,7)/t27-;/m0./s1
• InChIKey: VPLQRAKXBXFZDU-YCBFMBTMSA-N
• XLogP: 3.98
• TPSA: 179.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate?

The IUPAC name of N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate (CID 118250056) is N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNC(N)=O)c3[nH]c(-c4ccc5ccccc5c4)c[nH+]3)c2c1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate?

The InChIKey is VPLQRAKXBXFZDU-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H34N6O3.C2HF3O2/c1-19-24(25-16-23(40-2)12-13-26(25)35-19)17-29(38)36-27(9-5-6-14-33-31(32)39)30-34-18-28(37-30)22-11-10-20-7-3-4-8-21(20)15-22;3-2(4,5)1(6)7/h3-4,7-8,10-13,15-16,18,27,35H,5-6,9,14,17H2,1-2H3,(H,34,37)(H,36,38)(H3,32,33,39);(H,6,7)/t27-;/m0./s1.

What are the key properties of N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate?

N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate has a molecular weight of 652.67 g/mol, XLogP of 3.98, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-5-(carbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 118250056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).